GENERAL INFO

Title: 000169153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.883421555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9153 0.0896 0.2518 4.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6043 -61.7497 -72.0995 -0.4944 -0.2773 -0.8494

JOB |

Energies

Energy Value Units
SCF Done: -552.883417638 Eh
Zero-point correction 0.164151 Eh
Thermal correction to Energy 0.173897 Eh
Thermal correction to Enthalpy 0.174841 Eh
Thermal correction to Gibbs Free Energy 0.129298 Eh
Sum of electronic and zero-point Energies -552.719267 Eh
Sum of electronic and thermal Energies -552.709521 Eh
Sum of electronic and thermal Enthalpies -552.708577 Eh
Sum of electronic and thermal Free Energies -552.754120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9109 0.1940 0.2783 4.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4933 -61.7137 -72.1014 -0.4262 -0.2694 -0.8063

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